3-(3-hydroxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 479843
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCc1cc(O)ccc1
• Canonical SMILES: O=C(CCc1cccc(c1)O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H16N4O2S/c18-11-3-1-2-10(8-11)4-5-12(19)14-6-7-20-13-9-15-17-16-13/h1-3,8-9,18H,4-7H2,(H,14,19)(H,15,16,17)
• InChIKey: MNDAYFYWEQLQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyphenyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• 别名: 3-(3-hydroxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.558452
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3478919
• LogD (pH = 7.4): 1.1283214
• Log P: 1.3515826
• 摩尔折射率: 79.0152 cm^3
• 极化性: 29.957277 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -1.47
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7